Araştırma Çıktıları | WoS | Scopus | TR-Dizin | PubMed
Permanent URI for this communityhttps://hdl.handle.net/20.500.14719/1741
Browse
13 results
Search Results
Publication Metadata only 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; Jasim, Dheyaa J.; Alizadeh, Asad; Keivani, Babak; Nasajpour-Esfahani, Navid; Salahshour, Soheil; Shamsborhan, Mahmoud; Sabetvand, Rozbeh; North China University of Water Resources & Electric Power; Shanghai Jiao Tong University; Al-Amarah University College; Cihan University-Erbil; Kirsehir Ahi Evran University; University System of Georgia; Georgia Institute of Technology; Okan University; Bahcesehir University; Lebanese American University; University of Zakho; Amirkabir University of Technology; Xi'an University of Science & TechnologyNanofluids (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.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 Investigating the effect of external magnetic field on preventing deposition process in wax/asphaltene nanostructure using molecular dynamics simulation(PERGAMON-ELSEVIER SCIENCE LTD, 2024) Shao, Jianguo; Al-Aragi, Nawfel M. H.; Jasim, Dheyaa J.; Abosaoda, Munthar Kadhim; Shomurotova, Shirin; Salahshour, Soheil; Alizadeh, As'ad; Hekmatifar, M.; Lanzhou Resources & Environment Voc-Tech University; University of Warith Alanbiyaa; Al-Amarah University College; Islamic University College; Islamic University College; Tashkent State Pedagogical University; Okan University; Bahcesehir University; Lebanese American University; Cihan University-Erbil; Amirkabir University of TechnologyBackgroundPublication Metadata only A numerical study of carbon doping effect on paraffin-reinforced silica aerogel mechanical properties: A molecular dynamics approach(ELSEVIER, 2023) Zhang, Wei; Jasim, Dheyaa J.; Alizadeh, As'ad; Nasajpour-Esfahani, Navid; Hekmatifar, Maboud; Sabetvand, Roozbeh; Salahshour, Soheil; Toghraie, D.; Xi'an Jiaotong University City College; Al-Amarah University College; Cihan University-Erbil; University System of Georgia; Georgia Institute of Technology; Islamic Azad University; Amirkabir University of Technology; Okan University; Bahcesehir University; Lebanese American UniversityAerogels are different types of porous and solid materials that exhibit a strange set of extraordinary material properties. Aerogels have great potential for use in the fields of heat, sound, electronics, and especially thermal insulation. This paper investigates the influence of carbon doping concentration on the mechanical properties of paraffin-reinforced silica aerogel (PRSA). To do this investigation, Young's module (YM), stress-strain curve, and ultimate strength (US) values at various carbon-doped particles of 1 to 10 % were reported by molecular dy-namics (MD) simulation. The results show that the PRSA, under the influence of carbon doping, has dual per-formance. To be more precise, by adding the amount of carbon doped from 1 to 3 %, the US and YM of the PRSA rose from 329.96 and 1137.20 MPa to 353.73 and 1268.44 MPa. In other words, the mechanical strength of the PRSA increases in a limited ratio. However, by increasing carbon doping from 3 to 10 %, the US and YM of the PRSA reduced to 306.233 and 1041.88 MPa, respectively. So, it is expected that the mechanical behavior of the PRSA matrix to be manipulated with carbon doping for actual applications.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 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; Rasheed, Rassol H.; Sajadi, S. Mohammad; Jasim, Dheyaa J.; Salahshour, Soheil; Nasajpour-Esfahani, Navid; Sabetvand, Rozbeh; University of Warith Alanbiyaa; Cihan University-Erbil; Al-Amarah University College; Okan University; Bahcesehir University; Lebanese American University; University System of Georgia; Georgia Institute of Technology; Amirkabir University of TechnologyToday, 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.Publication Metadata only 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; Jasim, Dheyaa J.; Sajadi, S. Mohammad; Fan, Guang; Al-Rubaye, Ameer H.; Nasajpour-Esfahani, Navid; Salahshour, Soheil; Sabetvand, Rozbeh; Xianyang Normal University; Al-Amarah University College; Cihan University-Erbil; Al-Kitab University; University System of Georgia; Georgia Institute of Technology; Okan University; Bahcesehir University; Lebanese American University; Islamic Azad UniversityThe 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.Publication Metadata only Using molecular dynamics approach to investigate the effect of copper nanoparticles on the thermal behavior of the ammonia/copper coolant by focusing on aggregation time(ELSEVIER, 2024) Fan, Zhongmian; Jasim, Dheyaa J.; Sajadi, S. Mohammad; Salahshour, Soheil; Nasajpour-Esfahani, Navid; Toghraie, D.; Shenyang University of Technology; Al-Amarah University College; Cihan University-Erbil; Okan University; Bahcesehir University; Lebanese American University; University System of Georgia; Georgia Institute of Technology; Islamic Azad UniversityNanofluids, fluids containing nanometer-sized particles, have significant properties which make them useful in devices and systems. They boost thermal conductivity and heat transfer better than base fluid. This research studied the atomic behavior, and thermal behavior of simulated ammonia -copper nanofluid using molecular dynamics (MD) simulation method. The effect of increasing Cu nanoparticles' volume fraction (phi) (1-10 %) on the atomic behavior and thermal behavior of nanofluids was studied. The atomic behavior of simulated structure was studied with velocity and temperature profiles. The maximum values of velocity and temperature were 0.00086 angstrom/ps and 240 K, respectively. To study the thermal behavior of simulated structure, heat flux and the aggregation time (AT) of nanoparticles (NPs) were studied. Numerically, the heat flux (HF) and the aggregation time of Ammonia -Cu nanofluid converged to 1411 W/m2 and 3.96 ns, respectively. The study showed that the maximum velocity and temperature decreased by increasing phi. Moreover, by increasing the phi to 5 %, the heat flux and aggregation time increase to 1553 W/m2 and 4.05 ns. By more increase of NPs up to 10 %, the heat flux and AT of samples decrease. By increasing NPs by 10 % in the base fluid, the aggregation process of NPs occurred in a shorter time. It reduces the thermal efficiency of simulated samples.Publication Metadata only 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; Nasir, Zainab Adnan; Mostafa, Loghman; Jasim, Dheyaa J.; Hammoodi, Karrar A.; Salahshour, Soheil; Sabetvand, Rozbeh; Wuhan University; University of Technology- Iraq; Cihan University-Erbil; Al-Amarah University College; University of Warith Alanbiyaa; Okan University; Bahcesehir University; Lebanese American University; Amirkabir University of TechnologyThis 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.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.