Araştırma Çıktıları | WoS | Scopus | TR-Dizin | PubMed
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Publication Metadata only Influence of graphene nanoplate size and heat flux on nanofluid heat exchanger performance: A molecular dynamics approach(PERGAMON-ELSEVIER SCIENCE LTD, 2025) Yang, Zhongxiu; Basem, Ali; Jasim, Dheyaa J.; Singh, Narinderjit Singh Sawaran; Saeidlou, Salman; Al-Bahrani, Mohammed; Sajadi, S. Mohammad; Salahshour, Soheil; Hasanabad, Ali Mohammadi; Weifang University of Science & Technology; University of Warith Alanbiyaa; Al-Maarif University; INTI International University; Canterbury Christ Church University; Al-Mustaqbal University College; Okan University; Bahcesehir University; Ministry of Education of Azerbaijan Republic; Khazar UniversityThis 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 & sdot,K, only an increase in viscosity from 0.32 to 0.49 mPa & sdot,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 & Aring, 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 & sdot,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 & sdot,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.Publication Metadata only Numerical investigation of the heat flux frequency effect on the doxorubicin absorption by Bio MOF11 carrier: A molecular dynamics approach(ELSEVIER, 2024) Ben Said, Lotfi; Basem, Ali; Jasim, Dheyaa J.; Aljaafari, Haydar A. S.; Ayadi, Badreddine; Aich, Walid; Salahshour, Soheil; Eftekhari, S. Ali; University Ha'il; Universite de Sfax; Ecole Nationale dIngenieurs de Sfax (ENIS); University of Warith Alanbiyaa; Al-Amarah University College; University of Iowa; University of Technology- Iraq; Universite de Sfax; Ecole Nationale dIngenieurs de Sfax (ENIS); Universite de Monastir; Okan University; Bahcesehir University; Lebanese American University; Islamic Azad UniversityThe 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 angstrom 2 after 100000 -time steps. By increasing frequency to 0.005 fs-1, this increased to 78.05 angstrom 2. 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 drugcarrier interactions, improve manufacturing processes, and aid in developing novel nanomaterials with enhanced adsorption properties for various applications.Publication Metadata only The computational study of silicon doping and atomic defect influences on the CNT's nano-pumping process: Molecular dynamics approach(PERGAMON-ELSEVIER SCIENCE LTD, 2024) Hao, Yazhuo; Basem, Ali; Bagheritabar, Mohsen; Jasim, Dheyaa J.; Keivani, Babak; Kareem, Anaheed Hussein; Sultan, Abbas J.; Salahshour, Soheil; Esmaeili, Shadi; University of Warith Alanbiyaa; Al-Amarah University College; Ege University; Al-Ayen University; University of Technology- Iraq; University of Missouri System; Missouri University of Science & Technology; Okan University; Bahcesehir University; Lebanese American University; Semnan UniversityToday, 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 nanopumping 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.Publication Metadata only The effect of amplitude of heat flux on the adsorption of doxorubicin by MOF11 bio-carrier using molecular dynamics simulation(PERGAMON-ELSEVIER SCIENCE LTD, 2024) Hu, Panpan; Basem, Ali; Jasim, Dheyaa J.; Raja, Waleed; Aljaafari, Haydar A. S.; Salahshour, Soheil; Hashemian, Mohammad; Lvliang University; University of Warith Alanbiyaa; Al-Amarah University College; Madenat Alelem University College; University of Iowa; University of Technology- Iraq; Okan University; Bahcesehir University; Lebanese American University; Islamic Azad UniversityA common chemotherapy drug, doxorubicin's effectiveness is restricted by its quick excretion from the body and poor solubility. Because of their large surface area and adjustable pore size, bio MOF11 carriers demonstrated promise as drug delivery systems. Examining how external heat flux amplitude (EHFA) affects bio MOF11's ability to adsorb doxorubicin can reveal ways to improve drug loading and release, which will improve drug delivery. Moreover, by shortening the time needed for adsorption (Ads) and desorption, using EHFA in drug Ads processes can increase energy efficiency. Through comprehending the effect of EHFA on the Ads procedure, researchers can ascertain the ideal circumstances for optimizing drug loading while reducing energy usage. The current work examined the effect of EHFA amplitude on doxorubicin Ads via a bio MOF11 carrier using molecular dynamics (MD) modeling. According to MD data, EHFA was expected to have a significant effect on the atomistic evolution of the proposed drug-MOF11 system. The system's interaction energy (IE) and diffusion coefficient rose from-937.27 kcal/mol and 61.40 nm(2)/ns(2)/ns to-984.08 kcal/mol and 75.16 nm(2)/ns(2)/ns when EHFA changed from 0.01 to 0.05 W/m(2). Increasing EHFA to 0.05 W/m2 2 resulted in a mean square displacement (MSD) parameter of 69.16 & Aring,2. 2 . Therefore, based on the numerical results from this study, it can be said that the doxorubicin drug-MOF11 system changed and atomically evolved when the applied EHFA changes in magnitude.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, 2024) Gao, Yuanfei; Basem, Ali; Sajadi, S. Mohammad; Jasim, Dheyaa J.; Nasajpour-Esfahani, Navid; Salahshour, Soheil; Esmaeili, Shadi; Baghaei, Sh.; Nanyang Normal College; University of Warith Alanbiyaa; Cihan University-Erbil; Al-Amarah University College; University System of Georgia; Georgia Institute of Technology; Okan University; Bahcesehir University; Lebanese American University; Semnan University; Islamic Azad UniversityAmidst 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/angstrom 3 to 0.0852 atom/angstrom 3, and the maximum velocity decreases from 0.0091 angstrom/fs to 0.0081 angstrom/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.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(PERGAMON-ELSEVIER SCIENCE LTD, 2024) Ren, Jiaxuan; Basem, Ali; Al-Bahrani, Mohammed; Jasim, Dheyaa J.; Al-Rubaye, Amir H.; Salahshour, Soheil; Alizad, A.; Changchun University of Science & Technology; University of Warith Alanbiyaa; Al-Mustaqbal University College; Al-Amarah University College; Al-Amarah University College; Okan University; Bahcesehir University; Lebanese American UniversityInvestigating 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.Publication Metadata only A numerical study of the effect of variable heat flux on the stability and thermal behavior of SARS-COV-2 structure: A molecular dynamics approach(ELSEVIER, 2024) Xiao, Li; Basem, Ali; Zhang, Yuelei; Jasim, Dheyaa J.; Salahshour, Soheil; Li, Z.; Toghraie, Davood; Wuchang University of Technology; University of Warith Alanbiyaa; Al-Amarah University College; Okan University; Bahcesehir University; Lebanese American University; Opole University of Technology; Islamic Azad UniversityOne of the common methods is the molecular dynamics simulation which models the behavior of atoms and molecules. This paper used the molecular dynamics technique to simulate the behavior of SARS-COV-2 virus under variable heat flux conditions. By doing so, it can be observed how the virus structure responded to the changes in external heat flux and how this affected its stability. This paper studied the effect of external heat flux with different amplitudes of 0.1, 0.2, 0.3, and 0.5 W/m 2 on the stability of SARS in an aqueous medium. The present study showed that the implementation of external heat flux to modeled samples significantly affected their physical stability. Numerically, the mean square displacement of system decreased to 0.634 nm 2 by increasing the heat flux inside the computational box. This atomic evolution predicted the stability of target structure increased by heat flux implementation to samples. Physically, this behavior arose from increasing attraction force among various particles inside the SARS-COV-2 structure in the presence of external heat flux. So, we expect this atomic evolution in treatment method design in clinical cases.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, 2024) Liu, Zhiming; Basem, Ali; Mostafa, Loghman; Jasim, Dheyaa J.; Al-Rubaye, Ameer H.; Salahshour, Soheil; Hekmatifar, Maboud; Esmaeili, Shadi; Wuhan University; University of Warith Alanbiyaa; Cihan University-Erbil; Al-Amarah University College; Al-Kitab University; Okan University; Bahcesehir University; Lebanese American University; Islamic Azad University; Semnan UniversityStimuli-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 & Aring,3. 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.Publication Metadata only Investigating the effect of porosity on the adsorption of doxorubicin by bio-MOF-11 using molecular dynamics simulation(PERGAMON-ELSEVIER SCIENCE LTD, 2024) Chen, Zhen; Liu, Xiaoning; Basem, Ali; Jasim, Dheyaa J.; Salahshour, Soheil; Esmaeili, Shadi; Xinyang Normal University; University of Warith Alanbiyaa; Al-Amarah University College; Okan University; Bahcesehir University; Lebanese American University; Semnan UniversityThis 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.Publication Metadata only Investigation of the effect of cefazolin drug on swelling and mechanical and thermal properties of polyacrylamide-hydrogels using molecular dynamics approach(ELSEVIER, 2024) Basem, Ali; Jasim, Dheyaa J.; Alizadeh, As'ad; Salahshour, Soheil; Hashemian, Mohammad; University of Warith Alanbiyaa; Al-Amarah University College; Cihan University-Erbil; Okan University; Bahcesehir University; Lebanese American University; Islamic Azad UniversityThrough molecular dynamics simulations, this study examined the interactions between water and cross-linked hydrogels, with a particular emphasis on the effect of cefazolin drug loading. The swelling percentage, ultimate strength, Young's modulus, heat flux, and thermal conductivity of polyacrylamide-based hydrogels were evaluated in relation to their respective drug concentrations (0 %, 3 %, 5 %, 15 %, and 30 %). The study results show that after 10 ns, the kinetic energy and total energy of atomic specimens stabilized at values of 12,532 and 12,488 kcal/mol, respectively. As the drug ratio increased from 0 to 15 %, the volume of polyacrylamide decreased from 342,722 to 302,583 angstrom(3), with further increased from 15 to 30 % reducing the volume to 298,562 angstrom(3) due to pore and interatomic space closure by the drug. As the drug ratio increased from 0 to 3 %, the ultimate strength of the simulated structure slightly decreased from 0.0333 to 0.0332 MPa, then increased to 0.0333 MPa at a 5 % drug ratio, and remained constant beyond that. The heat flux value decreased from 1583 to 1563 W/m(2) with a drug ratio increase from 0 to 3 %, but then increased from 1563 to 1585 W/m(2) as the drug ratio further increased to 30 %. Increasing the drug ratio had no effect on the thermal properties of simulated structure, and the thermal conductivity remained constant at 0.57 W/m.K with increasing cefazolin dosage.