Browsing by Author "Basem, Ali"

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Citation Count: 0
Calculating minimum droplet diameter in dripping, spindle, and cone-jet modes based on experimental data in the electrospray process
(Elsevier Science inc, 2024) Wang, Shi; Salahshour, Soheıl; Alizadeh, As'ad; Basem, Ali; Jasim, Dheyaa J.; Al-Rubaye, Ameer H.; Toghraie, Davood
The paper is an experimental investigation of the effect of process parameters like applied voltage, volume flow rate and distance between two electrodes through dimensionless numbers in the electrospray process, droplet diameter in particular. In addition, this study attempts to present new estimated formulas based on experimental data to ease primary evaluations of droplet diameter before any performing electrospray applications in order to reduce time and cost spending. For this purpose, a high-speed camera was used to have clear evidence of the influence of the parameters on the diameter of liquid droplets generated from acetic acid and their electrohydrodynamic (EHD) modes. In this study, the time evolution of EHD modes detected during experiments and the reasons for EHD mode geometric shapes were physically stated. The results show that decreasing the distance between two electrodes producing an electric field causes a reduction in the voltage to meet desired droplet diameter (needed minimum droplet diameter) and a switch of EHD modes occurs in lower voltages. This paper also demonstrates that the percentage of decreasing droplet diameter during the electrospray process has the extremum which can change based on changing effective parameters. Furthermore, a quick estimation for calculating minimum droplet diameter in dripping, spindle, and cone-jet modes based on experimental data is presented because it was observed the decreasing percentage of droplet diameters in each EHD mode is approximately constant unexpectedly whereas all effective parameters of the electrospray process in this research tested. Finally, another equation was also driven to calculate the decreasing percentage of droplet diameter based on dimensionless numbers, Weber and Electric Capillary numbers, using experimental data to acquire appropriate means for the primary forecast of the trend of droplet diameter production being useful for various of electrospray processes such as drug delivery, powder production, encapsulation, thin films, and electrospinning.
Citation Count: 0
A comprehensive review of a building-integrated photovoltaic system (BIPV)
(Pergamon-elsevier Science Ltd, 2024) Chen, Lin; Baghoolizadeh, Mohammadreza; Basem, Ali; Ali, Sadek Habib; Ruhani, Behrooz; Sultan, Abbas J.; Alizadeh, As'ad
Beginning in the early 1990s, photovoltaic (PV) technologies were integrated with building envelopes to reduce peak electrical load and fulfill building energy demands. The PV technologies are referred to be building- integrated (BI) PV systems when they are either incorporated or mounted to the envelopes. BIPV system groupings include BIPV roofs, BIPV facades, BIPV windows, and BIPV shadings. In this study, the technology division of photovoltaic cells and the BIPV system groupings are discussed and investigated. This evaluation addresses several variables that impact the BIPV system applications' functionality and design. The tilt angle of PV shading devices, transmittance, window-to-wall ratio (WWR), and glass orientation are the parameters that have been found. Researchers will find this review paper useful in constructing the BIPV system since it offers opportunities for future study.
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
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) Salahshour, Soheıl; Basem, Ali; Jasim, Dheyaa J.; Raja, Waleed; Aljaafari, Haydar A. S.; Salahshour, Soheil; Hashemian, Mohammad
A 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.
Citation Count: 0
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, 2024) Huang, Yijin; Salahshour, Soheıl; Kaur, Mandeep; Basem, Ali; Khaddour, Mohammad H.; Al-Bahrani, Mohammed; Emami, Nafiseh
Thermal 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 (Na 2 SO 4 /MgCl 2 & sdot; 6H 2 O) 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 Na 2 SO 4 /MgCl 2 & sdot; 6H 2 O-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.
Citation Count: 0
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; Salahshour, Soheıl; Sajadi, S. Mohammad; Jasim, Dheyaa J.; Nasajpour-Esfahani, Navid; Salahshour, Soheil; Baghaei, Sh.
Amidst 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.
Citation Count: 0
The effect of initial temperature and oxygen ratio on air-methane catalytic combustion in a helical microchannel using molecular dynamics approach
(Elsevier, 2024) An, Qing; Salahshour, Soheıl; Alizadeh, As'ad; Al-Rubaye, Ameer H.; Jasim, Dheyaa J.; Tang, Miao; Sabetvand, Rozbeh
In industrial environments where combustion (Com.) is widely carried out, such as steam power plants, gas turbines, etc., the most common way to express the amount of oxygen consumption is its excess percentage in addition to the stoichiometric ratio, and the nearness of a catalyst causes combustion to happen at a high ratio. There are different influential factors in catalytic combustion, such as initial temperature (IT). The current study uses the molecular dynamics (MD) method to examine how the IT and oxygen ratio affect air -methane catalytic combustion in a heli- cal microchannel. The LAMMPS package was used to conduct this investigation. This study exam- ines how simulated structures function during burning in excess oxygen (EO) and oxygen defi- ciency (OD). Furthermore, palladium was used as a catalyst with an atomic ratio of 4 %. The find- ings show that raising the IT may enhance its atomic behavior (AB) and thermal performance (TP). The maximum velocity (MV) and maximum temperature (MT) increased from 0.26 angstrom/ps and 1617 K to 0.45 angstrom/ps and 1891 K in EO as IT increased from 300 to 700 K. By accelerating the particle velocity, it is anticipated that the catalytic combustion process would proceed more quickly. As a result, after increasing the IT to 700 K, the heat flux (HF), thermal conductivity (TC), and combustion efficiency (CE) increase to 2101 W/m2, 1.23 W/m. K, and 93 %, respec- tively. On the other hand, the results show that increasing IT affects combustion performance in the presence of OD. In the presence of OD, the MV and CE converge to 0.38 angstrom/ps and 94 % at 700 K. Therefore. It can be concluded that the atomic ratio of oxygen and the IT can significantly affect combustion process.
Citation Count: 0
Effects of wall material, working fluid, and barriers on performance of a nano flat-plate heat pipe: Molecular dynamics simulation
(Elsevier, 2024) Salahshour, Soheıl; Basem, Ali; Alizadeh, As'ad; Abdul-Redha, Hadeel Kareem; Ahmadi, Gholamreza; Salahshour, Soheil
The use of microscale heat generating or heat transfer equipment with higher capacity and smaller dimensions requires more accurate management and better disposal of their produced heat. This makes the necessity of designing and manufacturing superconductors completely clear. In the meantime, the nano-grooved flat plate heat pipes (FPHP) have gained the industry's attention. Due to the provision of the conditions for manufacturing devices on a micro scale, it is possible to integrate this type of heat pipe with other microscale devices. In the meantime, understanding their behavior on small scales requires more studies. In this paper, the effect of using barriers to improve the thermal performance of a nano FPHP (1050 x 220 x 95 & Aring;) is evaluated. Simulations are performed on a molecular scale through molecular dynamics (MD) simulations using LAMMPS (R) software. Platinum (Pt), copper (Cu), and aluminum (Al) are used for HP's body. In addition, argon (Ar), water (H2O), and ethanol (EtOH) are used as working fluids. The results show that increasing the number of barriers leads to improved thermal performance. Different cases include different teeth called barriers augmented inside HP are simulated. The combination of Cu-EtOH showed the best thermal performance (about 18 % better than other cases). Cubical barriers have more heat flux improvement than conical ones (from 3.5 % up to about 10.7 %). Among the three fluids used, EtOH leads to a better heat flux (about 6 % for Pt and up to 15 % for Cu). Using 24 barriers, a very favorable result of 1992 W/cm2 heat flux is achieved. In this case, the minimum heat flux is obtained by using Pt and Ar and is 1609 W/cm2. Using Ar and the cub shape barriers, the highest mass transfer rates for Pt, Cu, and Al are about 35.2 %, 38.9 %, and 38 %, respectively.
Citation Count: 0
Geometrical optimization of solar venetian blinds in residential buildings to improve the economic costs of the building and the visual comfort of the residents using the NSGA-II algorithm
(Pergamon-elsevier Science Ltd, 2024) Liu, Jie; Salahshour, Soheıl; Basem, Ali; Hamza, Hussein; Sudhamsu, Gadug; Al-Musawi, Tariq J.; Alizadeh, A.
The entering sunlight from the building's windows mainly affects the heating and visual comfort of the occupants. The applications of Venetian blinds are a solution to improve the heating and visual comfort of the occupants. However, reducing the sunlight that enters the space can result in a rise in the building's electricity consumption. While most studies focus on the electricity production of solar panels, present study aims to examine the effect of solar venetian blinds on the indoor visual and thermal comfort of the occupants and optimize their geometry considering different geographical specifications. In the present paper, efforts are made to numerically install solar panels on Venetian blinds and analyze the effect of changing the geometrical parameters of solar Venetian blinds and the building's window dimensions on visual comfort and net electricity. Therefore, the target functions in the present paper are an improvement percentage in the daylight glare index and an improvement percentage in the net electricity costs for the analyzed building. As a result, five cities in Iran that have different climatic conditions are targeted to model the building. EnergyPlus software is employed to conduct the energy-based calculations, and the design variables and target functions are defined using JEPLUS software. The outputs are next inserted in JEPLUS+EA software to process a multi-objective optimization using the NSGA-II algorithm. The results demonstrate that the visual comfort and net electricity can be optimized by ranges of 10-100% and 1.5-10%, respectively. Furthermore, Venetian blinds are proven to have higher reception of sun radiations and better efficiency in southern cities and they can have a more proper performance while being installed for windows of southern building wall.
Citation Count: 0
Improving the thermal performance of nano-encapsulated phase change material slurry by changing fins configurations in a rectangular cavity
(Pergamon-elsevier Science Ltd, 2024) Zhang, Lei; Salahshour, Soheıl; Basem, Ali; Hamza, Hussein; Sultan, Abbas J.; Al-Bahrani, Mohammed; Alizadeh, A.
The transition to renewable energy is heavily reliant on batteries and energy storage devices, making them a crucial technology of the modern era. The sensitivity of batteries to temperature has been a constant challenge in the development of this technology. Thermal management, creating uniform temperature and proper heat transfer by cooling is very critical in these systems. The popularity of nePCMs is increasing in energy storage and cooling systems due to their remarkable latent heat during phase change. This is because nano-encapsulated phase change materials are being widely used. They are considered to be one of the most promising particles in this application. This research is a case study free convection of nano-encapsulated Phase Change Materials (nePCM) slurry with a volume fraction of 5% and a polyurethane shell and n-nonadecane core in a rectangular chamber was homogeneously simulated and investigated. The temperature of the left wall remains consistent and there are three fins present to enhance the transfer of heat. The governing equations are transformed into dimensionless form and solved numerically using OpenFOAM software. Various parameters such as fin geometry, chamber angle, Rayleigh number, and melting point temperature are altered to assess their impact on velocity profile components, temperature distribution, Cr contours, Nusselt number, and fin efficiency. Based on the results, Y-shape and T-shape fin geometries can increase the efficiency of water-nePCM fluid by about 10% for Ra = 100 and about 26 % for Ra = 104 compared to I-shape fin. Also, increasing the Rayleigh number from Ra = 100 to Ra = 104 improves the average Nusselt number for water-nePCM nanofluids by about 100 % in each of the fin geometries.
Citation Count: 0
Investigating the effect of heat flux on tetracycline absorption by bio-MOF-11 nanostructure: A molecular dynamics approach
(Elsevier, 2024) Liu, Zhiming; Salahshour, Soheıl; Aljaafari, Haydar A. S.; Saleh, Sami Abdulhak; Kazem, Tareq Jwad; Jameel, Mohammed Khaleel; Baghaei, Sh.
Tetracycline 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/m 2 , 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 & Aring; 2 and 75.69 28 nm 2 /ns to 79.745 & Aring; 2 and 83.28 nm 2 /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/m 2 . 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.
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
Investigation of mechanical behavior of porous carbon-based matrix by molecular dynamics simulation: Effects of Si doping
(Elsevier Science inc, 2024) Ma, Weifeng; Salahshour, Soheıl; Salahshour, Soheil; Abdullah, Zainab Younus; Al-Bahrani, Mohammed; Kumar, Raman; Esmaeili, Sh.
Understanding 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.
Citation Count: 0
Investigation of the effect of cefazolin drug on swelling and mechanical and thermal properties of polyacrylamide-hydrogels using molecular dynamics approach
(Elsevier, 2024) Salahshour, Soheıl; Jasim, Dheyaa J.; Alizadeh, As'ad; Salahshour, Soheil; Hashemian, Mohammad
Through 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.
Citation Count: 0
Investigation of the effect of model structure type on the thermal performance of phase change materials through molecular dynamics simulation
(Elsevier, 2024) Aich, Walid; Salahshour, Soheıl; Sultan, Abbas J.; Ghabra, Amer Ali; Eladeb, Aboulbaba; Kolsi, Lioua; Baghaei, Sh.
Using 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/A 3 , 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 & Aring;/fs, 0.0059 & Aring;/fs, and 0.0054 & Aring;/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/m 2 , 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.
Citation Count: 0
Mechanical behavior of baghdadite-polycaprolactone-graphene nanocomposite for optimization of the bone treatment process in medical applications using molecular dynamics simulation
(Elsevier, 2024) Salahshour, Soheıl; Basem, Ali; Aljaafari, Haydar A. S.; Hanoon, Zahraa A.; Jumaah, Shams Dheyaa; Salahshour, Soheil; Emamii, Nafiseh
Baghdadite is a monoclinic structure that is frequently used in biomedical applications and is a member of the calcium silicate zirconium group. In actual applications, the mechanical properties (MPs) of this atomic structure are of significant significance, among its other properties. Vacancy defects are one of the atomic phenomena that can affect the MP of Baghdadite. Molecular dynamic (MD) simulations were used to define the MP of Baghdaditepolycaprolactone-graphene nanocomposite (BN) in the presence of vacancy defects. The results of MD simulations show the excellent physical stability of BN with vacancy defects. Technically speaking, appropriate settings in the MD simulation box led to this result. Additionally, various parameters, including the stress-strain curve, Young's modulus (YM), and ultimate strength (US), were reported to explain the mechanical development of BN. In this simulation, vacancy defects to the initial compound at ratios ranging from 1 % to 10 % were introduced. Consequently, the YM of samples varied from 210.87 to 182.89 MPa, and the US decreased by 160.27 MPa. The calculated results show that the vacancy defects significantly reduced the mechanical strength of BN.
Citation Count: 0
Mechanical properties of aluminum /SiC bulk composites fabricated by aggregate accumulative press bonding and stir-casting process
(Elsevier, 2024) Daneshmand, Saeed; Salahshour, Soheıl; Basem, Ali; Mohammed, Abrar A.; Wais, Alaa Mohammed Hussein; Salahshour, Soheil; Hekmatifar, Maboud
Today, the emergence of composite structures can be considered a huge transformation on an industrial scale, especially in the transportation industry. Among all the structures made by the composite process, aluminum- based composites (AMMCs) are particularly popular both in the scientific and industrial fields. These structures are very light in weight and, at the same time, have significant strength. The ability to work with the machine in these structures is very high, and their plastic deformation is so high that they can be used in different industry sectors. Today, various methods are used to induce plastic deformation in aluminum-based composites (AMMCs). One of these methods is called aggregate accumulative press bonding (APB). The advantage of this method compared to other methods is that this method can create a homogeneous nanocomposite with ultra-fine grains. In the present study, the investigation of mechanical properties (MP's) of AA5083/5%SiC bulk composites fabricated via APB vs. pressing temperature (Temp) was conducted. All primary composite samples were fabricated via the stir-casting process (SCP). APB process was done on composite samples as a supplementary process. Finally, the effect of pressing Temp on the MP and microstructural properties (MSP) was investigated. The pressing Temp was varied between the ambient Temp's up to T = 300 degrees C. The MP were measured in this study by the Vickers micro-hardness (VMH) test, tensile test, and scanning electron microscopy (SEM). It was realized that the pressing Temp has a prominent effect on the MS and MP of fabricated 400 degrees C. degrees C . Samples fabricated at the ambient Temp have low ductility and high strength while for samples fabricated at T = 300 degrees C, the elongation and toughness values were higher than others. The TS of samples after 2 steps of APB at T = 200 degrees C degrees C is 1.31 times more than that of fabricated at T = 300 degrees C. degrees C . Elongation was reduced sharply to 1.8% after the two steps at the ambient Temp, while it was 21% for the annealed AA5083.
Citation Count: 0
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; Salahshour, Soheıl; Al-Bahrani, Mohammed; Jasim, Dheyaa J.; Al-Rubaye, Amir H.; Salahshour, Soheil; Alizad, A.
Investigating 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.
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Numerical analysis of turbulent natural convection in the presence of wire-induced non-uniform magnetic field inside a porous medium
(Pergamon-elsevier Science Ltd, 2025) Guo, Bin; Basem, Ali; Alizadeh, As'ad; Najm, Akram Shakir; Kazemi-Varnamkhasti, Hamed; Jasim, Dheyaa J.; Salahshour, Soheil
Turbulent natural convection of Fe 3 O 4-water ferrofluid with Reynolds Averaged Navier-Stokes (RANS) based turbulence model of k- win the presence of wire-induced non-uniform magnetic field inside a porous medium is simulated, numerically. To discretize and solve the related equations the FVM method and SIMPLE algorithm are implemented. For applying the non-uniform magnetic field, two wires carrying electric currents have been installed below and above the enclosure. Simulations are implemented for different Rayleigh numbers (106 <= Ra <= 108), porosity number of (n = 0.5 and 0.9), volume fractions of nanoparticles (0 <= <= 4%), magnetic field numbers (0 <= MFN <= 109). According to the results, in low Rayleigh number and high MFN, at the high-volume fraction of nanoparticles, applying a magnetic field optimally influenced transfer and Nusselt number. At high porosity numbers, low Ra numbers and = 4%, the heat transfer rate improved by up to 17%. However, at high Ra numbers and high , applying the magnetic field reduces the Nusselt number by almost 12 %.