Browsing by Author "Sabetvand, Rozbeh"

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Citation Count: 0
Effect of channel roughness on the particle diffusion and permeability of carbon nanotubes in reverse electrodialysis process applying molecular dynamics simulation
(Elsevier Science inc, 2025) Salahshour, Soheıl; Li, Yabing; Ali, Ali B. M.; Tapia, Nelly Esther Flores; Kamolova, Nargiza; Salahshour, Soheil; Sabetvand, Rozbeh
Innovative technology and methods are crucial for making pure and refreshing water. Two main methods are present to delete soluble salts from water: membrane processes and thermal processes. A beneficial membrane technique is reverse electrodialysis. This research used molecular dynamics (MD) simulation to investigate how channel roughness affected particle diffusion and permeability in carbon nanotubes (CNTs) via the reverse electrodialysis process. The results indicate that adding roughness in the CNT duct increased the force between the primary fluid and the duct. Using an armchair-edged CNT structure maximized the electric current in the sample. Furthermore, the roughness increased the intensity of force in the channel, which was due to gravity, leading to a decrease in the mobility of fluid particles. Additionally, several broken hydrogen bonds inside the simulation box increased from 116 to 128 in the duct sample with roughness.
Citation Count: 0
The effect of constant electric field on the crack growth process of aluminum nanosheet using molecular dynamics simulation
(Elsevier Science inc, 2024) Chen, Jinping; Salahshour, Soheıl; Mohammed, Abrar A.; Fadhil, Dalal Abbas; Al-Bahrani, Mohammed; Salahshour, Soheil; Sabetvand, Rozbeh
Aluminum nanosheets are a form of Al nanoparticle that have been recently manufactured on an industrial scale and have a variety of uses. Al nanoparticles are extensively used in a variety of sectors, including aerospace, construction, medical, chemistry, and marine industries. Crack propagation in various constructions must be investigated thoroughly for structural design purposes. Cracks in nanoparticles may occur during the production of nanosheets (NSs) or when different mechanical or thermal pressures were applied. In this work, the effect of a continuous electric field on the fracture formation process of aluminum nanosheets was investigated. For this study, molecular dynamics simulation and LAMMPS software were used. The effects of various electric fields on several parameters, including as stress, velocity (Velo), and fracture length, were explored, and numerical data were retrieved using software. The results show that the amplitude of the electric field parameter affected the atomic development of modeled Al nanosheets throughout the fracture operation. This effect resulted in atomic resonance (amplitude) fluctuations, which affected the mean interatomic forces and led the temporal evolution of atoms to converge to certain specified initial conditions. The crack length in our modeled samples ranged from 22.88 to 32.63 & Aring;, depending on the electric field parameter (0.1-1 V/& Aring;). Finally, it was determined that the crack growth of modeled Al nanosheets may be controlled using CEF parameters in real-world situations.
Citation Count: 1
The effect of initial conditions (temperature and pressure) on combustion of Fe-coated-aluminum hydride nanoparticles using the molecular dynamics approach
(Elsevier, 2024) Yuanlei, Si; Salahshour, Soheıl; Sajadi, S. Mohammad; Rashid, Farhan Lafta; Li, Z.; Jasim, Dheyaa J.; Sabetvand, Rozbeh
Highly combustible elements like beryllium, lithium, Al, Mg, and Zn have the highest combustion, increasing the heat in explosives and propellants. Al can be used because of its greater avail-ability. Reducing the size of Al nanoparticle (NP) increases the combustion rate and decreases the combustion time. This paper studied the effect of initial conditions on the phase transition (PT) and atomic stability times of Fe-coated-aluminium hydride (AlH3) NPs. The molecular dynamics (MD) technique was used in this research. The microscopic behavior of structures was studied by density (Den.), velocity (Vel.), and temperature (Tem.) profiles. Heat flux (HF), PT, and the atomic stability of the structure were examined at different initial pressures (IP) and initial temperatures (IT). According to the achieved results, Den., Vel., and Tem. values had a maximum value of 0.025 atoms/angstrom 3, 0.026 angstrom/ps, and 603 K. By increasing IT in the simulation box to 350 K, HF in the samples increases to 75.31 W/m2. Moreover, the PT time and atomic stability time by increasing IP reach to 5.93 ns and 8.96 ns, respectively. Regarding the importance of the phe-nomenon of heat transfer and PT of nanofluids (NFs), the findings of this study are predicted to be useful in various industries, including medicine, agriculture, and others.
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
Evaluation of the growth process of soot mass due to changes in hydrogen atomic percentage and external heat flux using molecular dynamics simulation
(Elsevier, 2024) Sun, Shouqiang; Ali, Ali B. M.; Abdul-Redha, Hadeel Kareem; Alardhi, Saja Mohsen; Ahmad, Nafis; Abduvalieva, Dilsora; Sabetvand, Rozbeh
Studying how polycyclic aromatic hydrocarbons transform into soot particles provides insights into factors affecting their formation, composition, and size distribution. Understanding the growth mechanisms of soot from PAHs is crucial for combustion processes and energy efficiency, addressing environmental, health, and energy challenges linked to soot emissions and air pollution. This research aimed to deepen our understanding of these mechanisms by investigating them through molecular dynamics simulations. It used naphthalene as a representative polycyclic aromatic hydrocarbon. The study explored the effect of parameters like hydrogen atomic percentage and heat flux on properties, such as interaction energy, center of mass size, and soot mass size. Results show that increasing hydrogen atomic percentage from 5 % to 25 % increases the interaction energy from -0.15 to -0.12 kcal/mol. At the same time, it reduces the center of mass size from 92.31 to 88.27 & Aring; and the soot mass size from 30.13 to 28.30 & Aring;. Moreover, raising external heat flux from 0.01 to 0.05 W/m2 increases the interaction energy from-0.1 to-0.08 kcal/mol, but increases the center of mass size from 88.49 to 90.18 & Aring; and soot mass size from 28.33 to 30.30 & Aring; after 10 ns.
Citation Count: 0
Investigating the effect of constant heat flux on the adsorption of doxorubicin by bio-MOF-11 biocarrier using molecular dynamics simulation
(Pergamon-elsevier Science Ltd, 2024) Liu, Zhiming; Salahshour, Soheıl; Mostafa, Loghman; Jasim, Dheyaa J.; Hammoodi, Karrar A.; Salahshour, Soheil; Sabetvand, Rozbeh
This study aimed to investigate the effect of constant heat flux on the adsorption of doxorubicin by bio-MOF-11 biocarrier using molecular dynamics simulation. The research explores the behavior of drug molecule and carrier under different thermal conditions to understand the underlying mechanisms of adsorption. The modeled samples were made of bio-MOF-11 structure, trisodium phosphate buffer (as a drug), and aqueous environment in the presence of NaCl. Technically, the atomic interaction among various atoms inside a computational box was described using a Universal Force Field. The findings of this study could contribute to the development of more effective drug delivery systems and advance the understanding of the adsorption process in carriers. The present outputs predicted the external heat flux was an important parameter in the atomic evolution of the drug-MOF system. The 0.3 W/m2 value of heat flux was optimum for drug diffusion into the MOF sample. Numerically, the number of diffused drug particles and diffusion coefficient converged to 335 and 73.19 nm2/ns (respectively) in the optimum value of heat flux. So, it was concluded that heat flux implementation to the drug-MOF system and changing this external parameter manipulated the drug adsorption (drug delivery) procedure in the designed system for various clinical applications.
Citation Count: 0
Investigating the effect of the number of layers of the atomic channel wall on Brownian displacement, thermophoresis, and thermal behavior of graphene/water nanofluid by molecular dynamics simulation
(Elsevier, 2024) Guo, Xinwei; Salahshour, Soheıl; Alizadeh, Asad; Keivani, Babak; Nasajpour-Esfahani, Navid; Salahshour, Soheil; Sabetvand, Rozbeh
Nanofluids (NFs) are nanoscale colloidal suspensions containing dense nanomaterials. They are two-phase systems with solid in liquid phase. Due to their high thermal conductivity, nano -particles increase the thermal conductivity (TC) of base fluids, one of the basic heat transfer parameters, when distributed in the base fluids. The present research investigates the thermal behavior, Brownian motion, and thermophoresis of water/graphene NF affected by different numbers of atomic wall layers (4, 5, 6 and 7) by molecular dynamics (MD) simulation. This investigation reports changes in heat flux (HF), TC, average Brownian displacement, and ther-mophoresis displacement. By raising the number of atomic wall layers from 4 to 7, the average Brownian displacement and thermophoresis displacement increase from 3.06 angstrom and 23.88 angstrom to 3.62 and 25.05 angstrom, respectively. Increasing the number of layers due to the decrease in temper-ature increases the temperature difference between the hot and cold points along the channel. It increases the Brownian motion and the maximum temperature. Additionally, by raising the atomic layers of the channel wall, the values of HF and TC increase from 39.54 W/m2 and 0.36 W/mK to 41.18 W/m2 and 0.42 W/mK after 10 ns, respectively. The temperature rose from 1415 to 1538 K. These results are useful in different industries, especially for improving the thermal properties of different NFs.
Citation Count: 0
Investigating the effect of welding tool length on mechanical strength of welded metallic matrix by molecular dynamics simulation
(Elsevier Science inc, 2024) Yang, Xuejin; Salahshour, Soheıl; Saleh, Sami Abdulhak; Al-Bahrani, Mohammed; Manjunath, C.; Kumar, Raman; Sabetvand, Rozbeh
The welding process and the properties of welding instruments may improve the mechanical performance of an item. One of these properties is the length of the welding tool. This approach has a substantial effect on the mechanical strength of the metallic matrix. The current study used molecular dynamics modeling and LAMMPS software to evaluate the effect of welding tool length on the mechanical properties of a welded Cu-Ag metallic matrix. This simulation makes use of the Lennard-Jones potential function and the embedded atom model. First, the equilibrium phase of modeled samples was verified by changing the computation of kinetic and total energies. Next, the mechanical properties of the welded matrix were studied using the stated Young's modulus and ultimate strength. The stress-strain curve of samples demonstrated that the mechanical strength of atomic samples increased as the length of the welding tool (penetration depth) increased. Numerically, by increasing the tool penetration depth of Fe tools from 2 & Aring; to 8 & Aring;, Young's modulus and ultimate strength of the matrixes sample increase from 34.360 GPa to 1390.84 MPa to 38.44 GPa and 1510 MPa, respectively. This suggested that the length of the Fe welding tool significantly affected the mechanical properties of the welded metallic matrix. The longer the length of Fe welding tools, the more particles were involved, and consequently, more bonds were formed among the particles. Bonding among the particles caused changes in mechanical properties, such as greater ultimate strength. This method can optimize mechanical structures and be useful in various industries.
Citation Count: 0
Investigating the initial pressure effect on Brownian displacement, thermophoresis, and thermal properties of graphene/ water nanofluid by molecular dynamics simulation
(Elsevier, 2024) Ren, Jiaxuan; Salahshour, Soheıl; Sajadi, S. Mohammad; Nasajpour-Esfahani, Navid; Salahshour, Soheil; Sabetvand, Rozbeh
The concept of nanofluid includes suspensions containing nanoparticles, metallic and non-metallic materials. Nanofluids have many potentials in different environments and conditions that make them exist in industries and food industries. Considering their high thermal conductivity, the nanoparticles increased the fluid's thermal conductivity, one of the basic heat transfer parameters, when distributed in the base fluid. The present research investigated the thermal properties, Brownian motion, and thermophoresis of water/ graphene nanofluid affected by different ratios of initial pressure (1, 2, 3 and 5 bar) by molecular dynamics simulation. This study reported the changes in heat flux, thermal conductivity, average Brownian displacement, and thermophoresis. The results depict that by increasing the initial pressure from 1 to 5 bar, average Brownian displacement and thermophoresis values decrease from 06.3 and 23.88 to 2.91 and 23.53 angstrom, respectively. Also, by raising the initial pressure (1 to 5 bar), the heat flux and thermal conductivity after 10 ns decrease from 39.54 and 0.36 to 35.12 W/m2 and 0.28 W/m.K, and the maximum temperature reduces from 1415 K to 1033 K. These results can be useful in different industries, especially for improving the thermal properties of different nanofluids.
Citation Count: 0
The nano-pumping process of C20 molecules from carbon nanotube at the different external electric fields and atomic defects: A molecular dynamics approach
(Elsevier Science Sa, 2024) Niu, Haichun; Salahshour, Soheıl; Sajadi, S. Mohammad; Jasim, Dheyaa J.; Salahshour, Soheil; Nasajpour-Esfahani, Navid; Sabetvand, Rozbeh
Today, carbon nanotubes are involved in many medical types of research, such as biosensors and drug delivery. These nanotubes do not pose a problem for the body regarding toxicity to body cells and triggering the immune system. Nanotubes have also been proven to increase solubility and the possibility of targeted drug delivery. This study used molecular dynamics simulation to examine the nano-pumping process of the C20 molecule in carbon nanotubes at the different electric fields and atomic defects. The process of C20 molecule nano-pumping was examined by examining the changes in kinetic energy, potential energy, entropy, stress, temperature, and in-ternal energy changes. In the following, the stress on the atomic structure was calculated. For this purpose, constant electric fields with the magnitudes of 0.01, 0.02, 0.03, 0.05, and 0.1 V/angstrom are used for the atomic structure. The results show that the nano-pumping time of the C20 molecule in the carbon nanotubes increases by increasing the electric field magnitude. The results also revealed that the kinetic energy in the structure decreased by increasing the electric fields, and the potential energy increased. As the potential energy increased in the atomic structure, the stability increased. Therefore, it is expected that the C20 molecule nano-pumping time will increase. The following examined the effect of atomic defects in an electric field with a magnitude of 0.01 V/angstrom. For this purpose, the atomic defects with magnitudes of 1 %, 2 %, 3 %, and 4 % were used for carbon nanotubes. The results revealed that increasing the atomic defects increased the C20 molecule nano-pumping time. Furthermore, the stress on the structure increased by increasing the atomic defects.
Citation Count: 0
A numerical study of initial pressure effects on the water/silver nanofluid interaction with SARS-CoV-2 structure; a molecular dynamics method
(Elsevier, 2024) Li, Xiaobo; Salahshour, Soheıl; Sajadi, S. Mohammad; Fan, Guang; Al-Rubaye, Ameer H.; Nasajpour-Esfahani, Navid; Sabetvand, Rozbeh
The stability of the SARS virus can be affected by various environmental factors, including temperature, humidity, and pressure. In the present research, the effect of initial pressure on the stability of the SARS virus in the presence of water/Ag nanofluid (NF) is investigated using molecular dynamics (MD) simulation. The results revealed that initial pressure effectively changes the atomic evolution of the virus-NF system. Numerically, the diffusion coefficient of modeled samples changes from 32.33 nm2/ns to 9.489 nm2/ns by initial pressure varies from 1 bar to 10 bar. This structural evolution caused interatomic distance and force between virus particle changes. Finally, interaction energy is changed by initial pressure variation, and this parameter varies between -0.44695 kcal/mol to -24.65127 kcal/mol in defined initial conditions. From MD outputs, it was concluded physical stability of the SARS virus in the presence of water/silver NF can be manipulated by initial pressure. So, the SARS virus destruction process with water/silver NF affected from the initial pressure ratio, appropriately. Future directions for this research project may involve exploring the influence of additional environmental factors and utilizing the gained knowledge to develop antiviral materials. This study establishes a foundation for further investigations into the interaction between environmental factors, NFs, and viral infections, with the potential to contribute to the development of effective strategies for combating viral infections and designing innovative antiviral solutions.