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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 computational study of silicon doping and atomic defect influences on the CNT's nano-pumping process: Molecular dynamics approach(Elsevier Ltd, 2024) Hao, Yazhuo; Basem, Ali A.; Bagheritabar, Mohsen; Jasim, Dehyaa J.; Keivani, Babak; Kareem, Anaheed Hussein; Sultan, Abbas J.; Salahshour, Soheil; Esmaeili, Shadi; Hao, Yazhuo, Chengdu Aircraft Industrial (Group) Co. Ltd., Chengdu, China; Basem, Ali A., Faculty of Engineering, University of Warith Al-Anbiyaa, Karbala, Iraq; Bagheritabar, Mohsen, University of Cincinnati, Cincinnati, United States; Jasim, Dehyaa J., Department of Petroleum Engineering, Al-Amarah University College, Amarah, Iraq; Keivani, Babak, Ege Üniversitesi, Izmir, Turkey; Kareem, Anaheed Hussein, College of Health and Medical Technology, Al-Ayen Iraqi University, AUIQ, An Nasiriyah, Iraq; Sultan, Abbas J., Department of Chemical Engineering, University of Technology- Iraq, Baghdad, Iraq, College of Engineering and Computing, Rolla, 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, IranToday, nanotubes are used in biological systems due to their low toxicity and unique functionalization capability. Carbon nanotubes (CNTs) are considered one of the best carriers in drug delivery systems. In this study, the effect of silicon (Si) doping and atomic defects on the CNT's nano-pumping process has been investigated by molecular dynamics (MD) simulation, and the changes in kinetic energy, potential energy, entropy, stress, and nano-pumping time are investigated. The results show that increasing Si doping increases CNT's C20 molecule exit time. Numerically, as the Si doping increases from 0.05% to 4%, the exit time of the C20 molecule increases from 8.07 to 9.16 ps. Also, an increase in Si doping leads to a decrease in kinetic energy and lattice stress and an increase in the potential energy and entropy of the system. So, the nanostructure with 1% doping performs better (optimal performance) than other samples. The effect of atomic defect with 0.5%, 1% and 1.5% on CNT's surface is investigated. The results show that the kinetic energy of samples decreases by increasing atomic defect from 0.5% to 1.5%. Also, the results show that the kinetic energy of the sample with a 0.5% atomic defect is higher than its defect-free state. The numerical results show that potential energy and entropy increase with the increasing the atomic defect. This increase can lead to an increase in the time it takes for the nanoparticle to exit the nanotube and disrupt the nano-pumping process. © 2024 Elsevier B.V., All rights reserved.Publication Metadata only Numerical investigation of the heat flux frequency effect on the doxorubicin absorption by Bio MOF11 carrier: A molecular dynamics approach(Elsevier Ltd, 2024) Ben Said, Lotfi; Basem, Ali A.; Jasim, Dehyaa J.; Aljaafari, Haydar A.S.; Ayadi, Badreddine; Aich, Walid; Salahshour, Soheil; Eftekhari, S. Ali; Ben Said, Lotfi, Department of Mechanical Engineering, University of Ha'il, Ha'il, Saudi Arabia, Ecole Nationale d'Ingénieurs de Sfax, Sfax, Tunisia; Basem, Ali A., Faculty of Engineering, University of Warith Al-Anbiyaa, Karbala, Iraq; Jasim, Dehyaa J., Department of Petroleum Engineering, Al-Amarah University College, Amarah, Iraq; Aljaafari, Haydar A.S., Seamans Center for the Engineering Arts and Sciences, College of Engineering, Iowa City, United States, Department of Chemical Engineering, University of Technology- Iraq, Baghdad, Iraq; Ayadi, Badreddine, Department of Mechanical Engineering, University of Ha'il, Ha'il, Saudi Arabia, Process Engineering and Environment, Ecole Nationale d'Ingénieurs de Sfax, Sfax, Tunisia; Aich, Walid, Department of Mechanical Engineering, University of Ha'il, Ha'il, Saudi Arabia, Laboratory of Meteorology and Energy Systems, Université de Monastir, Monastir, Tunisia; 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; Eftekhari, S. Ali, Department of Mechanical Engineering, Islamic Azad University, Tehran, IranThe present study investigated the effect of heat flux frequency on doxorubicin adsorption by bio MOF11 biocarrier using molecular dynamics simulation. This simulation examined the effect of several heat flux frequencies (0.001, 0.002, 0.005, and 0.010 1/fs) on the quantity of drug particles absorbed, mean square displacement (MSD), diffusion coefficient, and interaction energy. The present outputs of simulations predicted the structural stability of the modeled MOF-drug system in 300 K. Also, simulation outputs predicted by frequency optimization, the adsorption of target drug inside MOF11 maximized, and efficiency of this sample in actual clinical applications, such as drug delivery process increased. Numerically, the optimum value of frequency was estimated to be 0.005 1/fs. Using this heat setting, the interaction energy between MOF 11 and the doxorubicin drug increased to −929.05 kcal/mol, and the number of penetrated drug particles inside MOF11 converged to 207 atoms. The results reveal that the MSD parameter reached 64.82 Å2 after 100000-time steps. By increasing frequency to 0.005 fs−1, this increased to 78.05 Å2. By increasing MSD parameter, the drug diffusion process effectively occurred, and the diffusion coefficient increased from 67.29 to 82.47 nm2/ns. It is expected that the findings of present investigation guide the design of more efficient drug delivery platforms, enhance drug-carrier interactions, improve manufacturing processes, and aid in developing novel nanomaterials with enhanced adsorption properties for various applications. © 2024 Elsevier B.V., All rights reserved.Publication Metadata only Investigating the effect of pH on the swelling process, mechanical and thermal attributes of polyacrylamide hydrogel structure: A molecular dynamics study(Elsevier Ltd, 2024) Liu, Zhiming; Basem, Ali A.; Mostafa, Loghman; Jasim, Dehyaa J.; Al-Rubaye, Ameer H.; Salahshour, Soheil; Hekmatifar, Maboud; Esmaeili, Shadi; Liu, Zhiming, Department of Stomatology, Renmin Hospital of Wuhan University, Wuhan, China; Basem, Ali A., Faculty of Engineering, University of Warith Al-Anbiyaa, Karbala, Iraq; Mostafa, Loghman, Department of Medical Biochemical Analysis, Cihan University-Erbil, Erbil, Iraq; Jasim, Dehyaa J., Department of Petroleum Engineering, Al-Amarah University College, Amarah, Iraq; Al-Rubaye, Ameer H., Department of Petroleum Engineering, Al-Kitab University, Kirkuk, 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; Hekmatifar, Maboud, Department of Mechanical Engineering, Islamic Azad University, Tehran, Iran; Esmaeili, Shadi, Faculty of Physics, Semnan University, Semnan, IranStimuli-responsive hydrogels are a class of hydrogels that undergo reversible changes in their physical or chemical properties in response to specific external stimuli. The pH is a critical environmental stimulus for stimuli-responsive hydrogels. When the pH of the surrounding environment changes, it can lead to significant alterations in the properties of the hydrogel, such as swelling behavior, mechanical strength, etc. So, understanding how pH affects the swelling behavior and mechanical properties of these hydrogels is crucial to optimize their performance in biomedical applications. Therefore, in the present study, the effect of pH on the swelling process, mechanical and thermal attributes of polyacrylamide hydrogel structure were studied using molecular dynamics simulation and LAMMPS software. The results reveal that as the pH increased from 2 to 11, the structural volume increased from 342,583 to Å3. The increase in the volume of the structure was in terms of the increase in atomic fluctuations by increasing the pH, and consequently, it led to more swelling. The mechanical properties show that the ultimate strength and Young's modulus of the sample increase from 0.0298 to 0.0007 to 0.0359 and 0.0012 MPa, respectively. The reason for the increase in these parameters was that by increasing the pH, the attraction force among different components of the PAM hydrogel structure increased. This issue led to an increase in the stability of the nanostructure. Finally, the thermal properties showed that thermal conductivity increased from 0.51 to 0.62 W/m K by increasing pH to 11. The findings may lead to the development of pH-responsive hydrogels with enhanced properties, offering more effective and tailored solutions for biomedical applications. © 2024 Elsevier B.V., All rights reserved.Publication Metadata only Investigation of the effect of model structure type on the thermal performance of phase change materials through molecular dynamics simulation(Elsevier Ltd, 2024) Aich, Walid; Basem, Ali A.; Sultan, Abbas J.; Ali Ghabra, Amer; Eladeb, Aboulbaba; Lioua, Kolsi; Salahshour, Soheil; Baghaei, Sh; Aich, Walid, Department of Mechanical Engineering, University of Ha'il, Ha'il, Saudi Arabia, Laboratory of Meteorology and Energy Systems, Université de Monastir, Monastir, Tunisia; Basem, Ali A., Faculty of Engineering, University of Warith Al-Anbiyaa, Karbala, Iraq; Sultan, Abbas J., Department of Chemical Engineering, University of Technology- Iraq, Baghdad, Iraq, College of Engineering and Computing, Rolla, United States; Ali Ghabra, Amer, Department of Petroleum Engineering, Al-Amarah University College, Amarah, Iraq; Eladeb, Aboulbaba, Department of Chemical and Materials Engineering, Northern Border University, Arar, Saudi Arabia; Lioua, Kolsi, Department of Mechanical Engineering, University of Ha'il, Ha'il, Saudi Arabia, Laboratory of Meteorology and Energy Systems, Université de Monastir, Monastir, Tunisia; 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; Baghaei, Sh, Department of Mechanical Engineering, Islamic Azad University, Tehran, IranUsing molecular dynamics (MD) simulation, the thermal efficacy of phase change materials (PCMs) in solar energy applications and solar thermal energy storage was evaluated. In order to achieve this objective, an investigation was conducted into the structure's temperature (Temp), velocity, and density profiles, heat flux, thermal conductivity, charge and discharge time, and thermal stability. Three models of tube, shell, and shell-tube were adopted to scrutinize the atomic behavior and thermal performance (TP) of PCMs. The results show that the maximum density of the tube model, shell model, and shell-tube model was 0.042, 0.036, and 0.033 atom/A3, respectively. Other numerical results showed that the maximum velocity for the three structures of tube model, shell model, and shell-tube model under the initial Temp of 300 K was 0.0066 Å/fs, 0.0059 Å/fs, and 0.0054 Å/fs, respectively. The structure in the tube model manifested more optimal atomic behavior compared to other models. The TP of simulated structures revealed that the heat flux of the samples reached 5.69, 4.85, and 4.15 W/m2, respectively. Finally, the thermal conductivity of the structures approached 1.35, 1.32, and 1.31 W/m.K, respectively. The results suggested that the tube model had the most thermal stability and showed the optimal thermal behavior in the simulation. The findings of this study, particularly the optimal atomic behavior and thermal stability of the tube model, can be useful in designing and optimizing PCMs for solar energy applications. In general, this research had the potential to significantly advance the field of solar energy system efficiency and cost-effectiveness. © 2024 Elsevier B.V., All rights reserved.Publication Metadata only Investigating the effect of porosity on the adsorption of doxorubicin by bio-MOF-11 using molecular dynamics simulation(Elsevier Ltd, 2024) Chen, Zhen; Liu, Xiaoning; Basem, Ali A.; Jasim, Dehyaa J.; Salahshour, Soheil; Esmaeili, Shadi; Chen, Zhen, College of Life Sciences, Xinyang Normal University, Xinyang, China; Liu, Xiaoning, Huanghe Science & Technology University, Zhengzhou, China; Basem, Ali A., Faculty of Engineering, University of Warith Al-Anbiyaa, Karbala, 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; Esmaeili, Shadi, Faculty of Physics, Semnan University, Semnan, IranThis study offered valuable insights into the effect of various porosity ratios on the adsorption efficiency and efficacy of bio-MOF-11 carrier in drug delivery applications. Using molecular dynamics simulation, the effect of porosity on the adsorption of doxorubicin by the bio-MOF-11 carrier was studied. The study investigates the various degrees of porosity, with particular emphasis on 1 %, 2 %, 3 %, and 5 %. The effect of porosity on the adsorption behavior of doxorubicin by bio-MOF-11 carrier was assessed by examining parameters, such as drug adsorption capacity, mean square displacement, diffusion coefficient (DC), and interaction energy (IE). The anticipated results indicate the potential drug delivery performance in the modeled MOF11 structure. The DC within the doxorubicin drug-MOF11 system converged to 78.86 nm2/ns numerically. Moreover, the inherent porosity of pristine MOF11 sample affected the drug transport capabilities of this MOF. This simulation demonstrated that when the porosity within MOF11 raised by 3%, the number of drug particles diffusing into MOF11 increased to 207. MOF11 sample, which was at its optimal state, may be used in several therapeutic processes in clinical cases. © 2024 Elsevier B.V., All rights reserved.Publication Metadata only The effect of initial pressure and atomic concentration of iron nanoparticles on thermal behavior of sodium sulfate/magnesium chloride hexahydrate nanostructure by molecular dynamics simulation(Elsevier Ltd, 2024) Huang, Yijin; Kamoon, Saeed S.; Kaur, Mandeep; Basem, Ali A.; Khaddour, Mohammad Hasan; Al-Bahrani, Mohammed; Salahshour, Soheil; Zekri, Hussein Jebrail; Emami, Nafiseh; Huang, Yijin, School of Chemistry and Pharmaceutical Sciences, Guangxi Normal University, Guilin, China; Kamoon, Saeed S., Department of Medical Physics, Madenat Alelem University College, Baghdad, Iraq; Kaur, Mandeep, Department of Chemistry, JAIN (Deemed-to-be University), Bengaluru, India, Department of Science, Vivekananda Global University, Jaipur, India; Basem, Ali A., Faculty of Engineering, University of Warith Al-Anbiyaa, Karbala, Iraq; Khaddour, Mohammad Hasan, Department of Chemical Engineering and Petroleum Industries, Al-Amarah University College, Amarah, Iraq; Al-Bahrani, Mohammed, Department of Chemical Engineering and Petroleum Industries, Al-Mustaqbal University, Hillah, Iraq; Salahshour, Soheil, Faculty of Engineering and Natural Sciences, Istanbul Okan University, Tuzla, Turkey, Faculty of Engineering and Natural Sciences, Bahçeşehir Üniversitesi, Istanbul, Turkey, Department of Mathematics and Computer Science, Lebanese American University, Beirut, Lebanon; Zekri, Hussein Jebrail, Department of Mechanical Engineering, University of Zakho, Duhok, Iraq, College of Engineering, American University of Kurdistan, Duhok, Iraq; Emami, Nafiseh, Department of Mechanical Engineering, Islamic Azad University, Tehran, IranThermal energy storage (TES) is one of the uses of phase change material (PCM). The primary factor contributing to this capability is the elevated latent heat of melting present in these materials. The current study investigates the effect of initial pressure (IP) (ranging from 1 to 5 bar), and atomic ratio (AR) of Iron nanoparticles (NPs) (Fe = 1, 2, 3, and 5 %) on the thermal behavior (TB) and phase transition process of sodium sulfate/Magnesium chloride hexahydrate (Na2SO4/MgCl2·6H2O) nanostructures as PCMs using molecular dynamics (MD) simulation. The simulated PCM was positioned inside a spherical atomic channel composed of iron. The TB of simulated nanostructures was examined by reporting changes in viscosity (Vis), thermal conductivity (TC), and phase transition time (PTT). The results reveal that by increasing IP from 1 to 5 bar, the PTT reaches from 3.50 to 3.61 ns, and the TC decreases from 1.03 to 0.94 W/m.K. The results show that adding 3 % of Fe NPs was the optimal ratio to improve the TB of the Na2SO4/MgCl2·6H2O-Fe NP. By raising the ratio of Fe NPs from 1 to 3 %, Vis slightly decreased from 4.31 to 4.22 mPa.s. In comparison, adding more Fe NPs with 5 % ratio raised the Vis to 4.30 mPa.s. According to the results, increasing the IP decreased the distance among the particles. So, the attraction among particles increased, leading to greater adhesion and Vis. By increasing the IP, the distance among atoms decreases, and the space between NPs and atoms in the simulation box decreases. Consequently, NP movement and fluctuations decrease, and collisions decrease. The results of this simulation will be effective in heating–cooling and ventilation systems, automotive industries, textile industries, and so on. © 2024 Elsevier B.V., All rights reserved.Publication Metadata only Investigating the effect of heat flux on tetracycline absorption by bio-MOF-11 nanostructure: A molecular dynamics approach(Elsevier Ltd, 2024) Liu, Zhiming; Basem, Ali A.; Aljaafari, Haydar A.S.; Saleh, Sami Abdulhak; Kazem, Tareq Jwad; Jameel, Mohammed Khaleel; Salahshour, Soheil; Baghaei, Sh; Liu, Zhiming, Department of Stomatology, Renmin Hospital of Wuhan University, Wuhan, China; Basem, Ali A., Faculty of Engineering, University of Warith Al-Anbiyaa, Karbala, Iraq; Aljaafari, Haydar A.S., Department of Chemical Engineering, University of Technology- Iraq, Baghdad, Iraq; Saleh, Sami Abdulhak, Mechanical Power Technical Engineering Department, Al-Amarah University College, Amarah, Iraq; Kazem, Tareq Jwad, Scientific Affairs Department, Al-Mustaqbal University, Hillah, Iraq; Jameel, Mohammed Khaleel, Department of Medical Laboratory Technology, Imam Ja'afar Al-Sadiq University, Baghdad, 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; Baghaei, Sh, Department of Mechanical Engineering, Islamic Azad University, Tehran, IranTetracycline is a type of antibiotic that falls under the category of antibiotics. Studying the absorption process of Tetracycline by bio-MOF-11 carrier is important for enhancing drug delivery efficiency, optimizing dosage, and increasing bioavailability, ultimately improving treatment outcomes and potentially leading to the development of new therapies. The present study examined the effect of variable amplitude heat flux (HF) on the bio-MOF-11 carriers' ability to absorb tetracycline. Various parameters were assessed and documented using molecular dynamics simulation and LAMMPS software, including the mean square displacement, number of drug particles, diffusion coefficient, and interaction energy. The results show that by increasing heat flux to 0.04 W/m2, the interaction energy became more negative, decreasing from −1376.35 to −1549.35 kcal/mol. Both mean square displacement and diffusion coefficient increased from 72.906 Å2 and 75.69 28 nm2/ns to 79.745 Å2 and 83.28 nm2/ns, respectively. Also, the number of penetrated Tetracycline-Drug in bio-MOF-11 carriers increased to 606, but it decreased to 520 with a further increase in HF to 0.08 W/m2. The different ways that heat affected adsorption process within the MOF structure may be the cause of this change. The first improvement in penetration can be a sign of improved drug binding and mobility at a moderate HFA. In contrast, the subsequent decrease at higher HFA levels could suggest that excessive heat disrupts the adsorption mechanism, potentially affecting the stability and efficiency of drug delivery within the system. © 2024 Elsevier B.V., All rights reserved.Publication Metadata only Investigation of mechanical behavior of porous carbon-based matrix by molecular dynamics simulation: Effects of Si doping(Elsevier Inc., 2024) Ma, Weifeng; Basem, Ali A.; Salahshour, Soheil; Younus Abdullah, Zainab Younus; Al-Bahrani, Mohammed; Kumar, Ravinder Praveen; Kumar, Raman; Esmaeili, Shadi; Ma, Weifeng, College of Mathematics and Information Science, Neijiang Normal University, Neijiang, China; Basem, Ali A., Faculty of Engineering, University of Warith Al-Anbiyaa, Karbala, Iraq; Salahshour, Soheil, Faculty of Engineering and Natural Sciences, Istanbul Okan University, Tuzla, Turkey; Younus Abdullah, Zainab Younus, Department of Dental Technology, Al-Amarah University College, Amarah, Iraq; Al-Bahrani, Mohammed, Department of Chemical Engineering and Petroleum Industries, Al-Mustaqbal University, Hillah, Iraq; Kumar, Ravinder Praveen, School of Mechanical Engineering, Rayat Bahra University, Greater Mohali, India; Kumar, Raman, Faculty of Engineering, Sohar University, Sohar, Oman; Esmaeili, Shadi, Faculty of Physics, Semnan University, Semnan, IranUnderstanding the mechanical properties of porous carbon-based materials can lead to advancements in various applications, including energy storage, filtration, and lightweight structural components. Also, investigating how silicon doping affects these materials can help optimize their mechanical properties, potentially improving strength, durability, and other performance metrics. This research investigated the effects of atomic doping (Si particle up to 10 %) on the mechanical properties of the porous carbon matrix using molecular dynamics methods. Young's modulus, ultimate strength, radial distribution function, interaction energy, mean square displacement and potential energy of designed samples were reported. MD outputs predict the Si doping process improved the mechanical performance of porous structures. Numerically, Young's modulus of the C-based porous matrix increased from 234.33 GPa to 363.82 GPa by 5 % Si inserted into a pristine porous sample. Also, the ultimate strength increases from 48.54 to 115.93 GPa with increasing Si doping from 1 % to 5 %. Silicon doping enhances the bonding strength and reduces defects in the carbon matrix, leading to improved stiffness and load-bearing capacity. This results in significant increases in mechanical performance. However, excess Si may disrupt the optimal bonding network, leading to weaker connections within the matrix. Also, considering the negative value of potential energy in different doping percentages, it can be concluded that the amount of doping added up to 10 % does not disturb the initial structure and stability of the system, and the structure still has structural stability. So, we expected our introduced atomic samples to be used in actual applications. © 2024 Elsevier B.V., All rights reserved.Publication Metadata only A molecular dynamics study of the external heat flux effect on the atomic and thermal behavior of the silica aerogel/ paraffin /CuO nanostructure(Elsevier Ltd, 2024) Ren, Jiaxuan; Basem, Ali A.; Al-Bahrani, Mohammed; Jasim, Dehyaa J.; Al-Rubaye, Amir H.; Salahshour, Soheil; Alizad, A. A.; Ren, Jiaxuan, School of Photoelectric Engineering, Changchun University of Science and Technology, Changchun, China; Basem, Ali A., Faculty of Engineering, University of Warith Al-Anbiyaa, Karbala, Iraq; Al-Bahrani, Mohammed, Department of Chemical Engineering and Petroleum Industries, Al-Mustaqbal University, Hillah, Iraq; Jasim, Dehyaa J., Department of Petroleum Engineering, Al-Amarah University College, Amarah, Iraq; Al-Rubaye, Amir H., Department of Chemical Engineering and Petroleum Industries, 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; Alizad, A. A., Sustainable Energy Research Group, Istanbul, TurkeyInvestigating the nanostructure's atomic and thermal properties (TP) might help enhance energy conversion and storage technologies. This is particularly important when considering phase change materials (PCM) and their use in thermal energy storage systems. However, understanding the behavior of nanostructure's atomic and thermal components in response to temperature (Temp) changes is critical, as is improving its heat transfer capacities for a wide range of applications by examining the effect of external heat flux (EHF). As a result, the major goal of this research was to determine the effect of EHF on the atomic and TP of silica aerogel (SA)/paraffin/CuO nanostructures. This investigation was done using molecular dynamics (MD) simulation and LAMMPS software. To achieve this, a study was undertaken into the effect of EHF of different magnitudes (0.01, 0.02, 0.03, and 0.05 W/m2) on the maximum (Max) density (Dens), velocity (Vel), and Temp, as well as HF, thermal conductivity (TC), and charging and discharging time. The results show that when the EHF increased to 0.05 W/m2, the Max Dens value decreased to 0.0754 atoms per square centimeter. Furthermore, the Max Temp and Vel increased to 1018.82 K and 0.0139/fs, respectively. Increased external heat discharge improved the thermal effectiveness of simulated construction. Increasing the EHF raised the TC and HF to 95.93 W/m2 and 1.93 W/mK, respectively. Finally, the results of this simulation are expected to improve understanding of nanostructure TP and their potential applications in improved energy conversion and storage technologies. © 2024 Elsevier B.V., All rights reserved.