Araştırma Çıktıları | WoS | Scopus | TR-Dizin | PubMed
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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 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 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.