Browsing by Author "Esmaeili, Shadi"

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Citation Count: 0
Changes in mechanical properties of copper-silver matrix welded by the iron blade by increasing initial pressure: A molecular dynamics approach
(Elsevier, 2024) Ayadi, Badreddine; Salahshour, Soheıl; Sajadi, S. Mohammad; Nasajpour-Esfahani, Navid; Salahshour, Soheil; Esmaeili, Shadi; Elhag, Ahmed Faisal Ahmed
Atomic investigation of many common phenomena can be included as interesting achievements. Using these achievements makes it possible to design promising structures for various actual applications. The current research describes the mechanical performance of Ag and Cu samples after welding at various initial pressures. For this purpose, the Molecular Dynamics (MD) approach is used via the LAMMPS package. Technically, MD simulations are done in 2 main steps. Firstly, the atomic stability of welded Ag-Cu samples is described at various initial conditions (initial pressure). Then, tension test settings are implemented in equilibrated systems. The MD outputs indicate that the physical stability of the welded samples was altered by changing the initial pressure between 1 and 10 bar. Simulation results predict that the mechanical resistance of atomic samples decreases by enlarging the initial pressure. Numerically, the ultimate strength of the Ag-Cu matrixes decreases from 1.424 MPa to 1.241 MPa by increasing the initial pressure from 1 bar to 10 bar, respectively. This mechanical performance arises from atomic disorder created inside samples. So, it is expected that initial condition changes affect the atomic evolution of welded metallic samples, and this phenomenon should be considered in the design of mechanical structures in industrial cases.
Citation Count: 1
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; Salahshour, Soheıl; Bagheritabar, Mohsen; Jasim, Dheyaa J.; Keivani, Babak; Kareem, Anaheed Hussein; Esmaeili, Shadi
Today, 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.
Citation Count: 0
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; Salahshour, Soheıl; Mostafa, Loghman; Jasim, Dheyaa J.; Al-Rubaye, Ameer H.; Salahshour, Soheil; Esmaeili, Shadi
Stimuli-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.
Citation Count: 1
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; Salahshour, Soheıl; Basem, Ali; Jasim, Dheyaa J.; Salahshour, Soheil; Esmaeili, Shadi
This 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.
Citation Count: 0
Prediction of heat transfer characteristics and energy efficiency of a PVT solar collector with corrugated-tube absorber using artificial neural network and group method data handling models
(Pergamon-elsevier Science Ltd, 2024) Li, Lei; Salahshour, Soheıl; Mohammed, Abrar A.; Montufar, Paul; AL-Maamori, Zainab M.; Sultan, Abbas J.; Esmaeili, Shadi
Photovoltaic thermal (PVT) systems offer an attractive prospect to produce thermal and electricity powers when used as the building envelope. The present numerical analysis is performed intending to evaluate the thermal, electrical, and overall efficiencies of a PVT unit with a corrugated serpentine absorber tube filled with the A(2)O(3)/water nanofluid. The influence of Reynolds number (Re) and nanoparticle concentration (w) on the performance metrics of the system is analyzed. The result indicated that within the w range of 0-1%, the increment in Re from 500 to 2000 diminishes the PV panel temperature by 3.13-3.32%, while pressure drop boosts by 5480.95-5580.06%. The increase in w from 0% to 1%, however, declines the PV panel temperature and pumping power by 0.43-0.62% and 1.25-2.97%, respectively. The range of changes in the overall efficiency was 60.38-90.45%, the maximum and minimum of which belong to Re = 2000&w=1% &w =1% and Re = 500&w=0%, &w =0%, respectively. The results of artificial neural network (ANN) modeling presented an accurate function for estimation of the overall efficiency of the studied PVT unit based on the Re and w with the R-squared coefficient of determination of R-2 = 0.99602.